General Information of the Compound
| Compound ID |
CP0952974
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| Compound Name |
2-((14-(4-(4-(6-chloro-2-guanidinoquinazolin-4-yl)phenyl)piperazin-1-yl)-2-oxo-6,9,12-trioxa-3-azatetradecyl)(methyl)amino)-N-(2-(2-(3-(2-(4-(4-(6-chloro-2-guanidinoquinazolin-5-yl)phenyl)piperazin-1-yl)ethoxy)propoxy)ethoxy)ethyl)acetamide
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| Structure |
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| Formula |
C60H81Cl2N17O8
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| Molecular Weight |
1239.325
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| Canonical SMILES |
CN(CC(=O)NCCOCCOCCCOCCN1CCN(c2ccc(-c3c(Cl)ccc4nc(NC(=N)N)ncc34)cc2)CC1)CC(=O)NCCOCCOCCOCCN1CCN(c2ccc(-c3nc(NC(=N)N)nc4ccc(Cl)cc34)cc2)CC1
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| InChI |
InChI=1S/C60H81Cl2N17O8/c1-75(42-54(81)68-16-30-85-35-37-87-38-36-86-32-26-77-19-23-79(24-20-77)47-10-5-44(6-11-47)56-48-39-45(61)7-13-51(48)71-60(72-56)74-58(65)66)41-53(80)67-15-29-84-34-33-83-28-2-27-82-31-25-76-17-21-78(22-18-76)46-8-3-43(4-9-46)55-49-40-69-59(73-57(63)64)70-52(49)14-12-50(55)62/h3-14,39-40H,2,15-38,41-42H2,1H3,(H,67,80)(H,68,81)(H4,63,64,69,70,73)(H4,65,66,71,72,74)
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| InChIKey |
NIJMINSPTCRULW-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT03762, Sodium/hydrogen exchanger 3
Protein ID: PT04309, Sodium/hydrogen exchanger 3